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MAYBRIDGE-ZINC00086933

 MMsINC code: MMs02129690
Type: Neutral
Formula: C6H4F3NO2
SMILES:   FC(F)(F)c1oc(cc1)C(=O)N
InChI:   InChI=1/C6H4F3NO2/c7-6(8,9)4-2-1-3(12-4)5(10)11/h1-2H,(H2,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.097 g/mol  logS: -2.59804  SlogP: 1.7088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308514  Sterimol/B1: 2.15433  Sterimol/B2: 2.46667  Sterimol/B3: 2.81574
  Sterimol/B4: 5.12112  Sterimol/L: 10.17 
 
 Surface and Volume Properties
  Accessible surface: 323.529  Positive charged surface: 124.378  Negative charged surface: 199.151  Volume: 128.375
  Hydrophobic surface: 92.3322  Hydrophilic surface: 231.1968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.